2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide

C25H19F3N2O4 — CID 46399945

IUPAC2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C25H19F3N2O4/c1-14-5-3-4-6-21(14)30-23(32)19-12-9-17(13-20(19)24(30)33)22(31)29-15(2)16-7-10-18(11-8-16)34-25(26,27)28/h3-13,15H,1-2H3,(H,29,31)
InChIKeyPZIPYQJSALPJPI-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.19
Rot. Bonds5

About 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide

2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide (PubChem CID 46399945) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide
PubChem CID46399945
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C25H19F3N2O4/c1-14-5-3-4-6-21(14)30-23(32)19-12-9-17(13-20(19)24(30)33)22(31)29-15(2)16-7-10-18(11-8-16)34-25(26,27)28/h3-13,15H,1-2H3,(H,29,31)
InChIKeyPZIPYQJSALPJPI-UHFFFAOYSA-N
XLogP5.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
N-(2-ethoxyphenyl)-2-ethyl-1,3-dioxo-5-isoindolinecarboxamide
CID 1331949
N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide
CID 1939777
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962
(S)-4-(1-(1-(4-(trifluoromethoxy)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23660504
(S)-N-(2-(4-methoxybenzylamino)-2,3-dihydro-1H-inden-5-yl)-6-methyl-4''-(trifluoromethyl)biphenyl-2-carboxamide
CID 24798071
3-acetamido-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 137362070
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 137362109
1-[(4-Methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
5-(4-Methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2,3-dione
CID 141372248
1-[(4-Methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole-2,3-dione
CID 141372283

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide (CID 46399945) is 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide is Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)c3ccc(OC(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide?
The InChIKey is PZIPYQJSALPJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-14-5-3-4-6-21(14)30-23(32)19-12-9-17(13-20(19)24(30)33)22(31)29-15(2)16-7-10-18(11-8-16)34-25(26,27)28/h3-13,15H,1-2H3,(H,29,31).
What are the key properties of 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide?
2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide has a molecular weight of 468.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,3-dioxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 46399945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).